2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate

C13H17F2NO3 — CID 112688666

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
SMILESCC(C)(C)OCCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H17F2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)10(15)7-11(8)16/h6-7H,4-5,16H2,1-3H3
InChIKeyYIQWTFDSLCRDHN-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate

2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate (PubChem CID 112688666) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
PubChem CID112688666
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
SMILESCC(C)(C)OCCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H17F2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)10(15)7-11(8)16/h6-7H,4-5,16H2,1-3H3
InChIKeyYIQWTFDSLCRDHN-UHFFFAOYSA-N
XLogP2.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
CID 112686980
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
CID 112706585
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
2-[(2-methylpropan-2-yl)oxy]ethyl 5-amino-2-methoxybenzoate
CID 112588565
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
1-(2-amino-5-fluoro-4-hydroxyphenyl)ethanone
CID 131333607
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate (CID 112688666) is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate is CC(C)(C)OCCOC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate?
The InChIKey is YIQWTFDSLCRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)10(15)7-11(8)16/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate has a molecular weight of 273.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 112688666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).